Mrv0541 02241221182D          

 13 14  0  0  0  0            999 V2000
   16.3029  -15.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3098  -14.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741  -15.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868  -16.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122  -16.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7249  -15.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5971  -13.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8810  -14.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579  -15.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3029  -16.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4410  -15.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007359

> <DATABASE_NAME>
foodb

> <SMILES>
C=CC1=C2CCOC(=O)C2=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2

> <INCHI_KEY>
DFNZYFAJQPLJFI-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.609614526809725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.3356409273333334

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0113062502608607

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
48.92230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentianine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007359

> <GENERIC_NAME>
Gentianine

$$$$